.ipynb .pdf

Binder

Graphene

import plotly.graph_objects as go
import numpy as np
from myst_nb import glue
import moire

qe_dic = {
            '&CONTROL': {
                'pseudo_dir': '/home/hidde/hidde/Unige/dft/pseudo/'
            },
            '&SYSTEM': {
                'occupations': 'smearing',
                'smearing': 'mv',
                'degauss': 0.015,  
                'ecutwfc': 45,
                'ecutrho': 180,
                'nbnd': 30
            }
        }
w90_dic = {
    'num_wann': 2,
    'num_bands': 30,
    'num_iter': 2000
}

atoms = {
    'C': {'weight': 12.0107,
         'pseudo': 'C.pbe-n-kjpaw_psl.1.0.0.UPF',
         'loc': [np.array([0, 0, 0]), np.array([0, 1.42, 0])],
          'projections': ['pz'],
          'color': 'grey'
    }
}

data_dir = '../'*3 + 'dft_data'
graphene = moire.dft.W90(w90_dic, qe_dic, "/home/hidde/hidde/Unige/dft/graphene", 'graphene', 
           [np.array([2.45951214, 0, 0]), np.array([-1.2297560, 2.130000, 0])], data_dir=data_dir)
graphene.set_atoms(atoms)
graphene.set_k_grid(8)
graphene.set_k_path([(0, 0, 0), (0.5, 0, 0), (1/3, 1/3, 0), (0, 0, 0)], ["Γ", "M", "K", "Γ"], 100)
graphene.set_window(-12, 8, -4.3, -4.1, 500)

graphene.plot_wannier([1, 2], 1.5)

graphene.plot_bands()
graphene.plot_tight_binding(1.5, name='tb NN', color='red')
graphene.plot_tight_binding(2.5, name='tb NNN', color='purple')
graphene.plot_tight_binding(3.5, name='tb NNNN', color='wheat')
graphene.band_plot.fig

graphene.run_w90(pp=False)

w90 0
0:00:09.995033

Wannierization WSe\(_2\)